CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187724_p7 (102126)

Formula C₁₆H₁₈NO₄

MW 288.32

InChIKey HLMSIZPQBSYUNL-VPIBRHNBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 5

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.84

logP 0.946

PSA 83.37

MR 79.0442

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.56862

PM7_Total_Energy_ev -3568.67849

PM7_Electronic_Energy_ev -28073.41683

PM7_Dipole_Debye 14.32142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.775

PM7_LUMO_Energy_ev -3.62

PM7_COSMO_Area_square_ang 261.95

PM7_COSMO_Volue_cubic_ang 320.24

PM7_Electron_Affinity_ev 3.62

PM7_Ionization_Energy_ev 11.775

PM7_Energy_Gap_ev 8.155

PM7_Global_Hardness_ev 4.0775

PM7_Global_Softness_ev 0.24524831391784183

PM7_Chemical_Potential_ev -7.6975

PM7_Electronigativity_ev 7.6975

PM7_Back_Donation_Energy_ev -1.019375

PM7_Electrophilicity_ev 7.265666002452483

OPENEYE_Name (4~{R},4~{a}~{S},7~{a}~{R},12~{b}~{S})-4~{a},9-dihydroxy-1,2,3,4,5,6,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one

SMILES c1cc(c2c3c1CC4C5(C3(CC[NH2+]4)C(O2)C(=O)CC5)O)O

Canonical_SMILES O=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2[NH2+]CC3)ccc1O)O

InChI 1/C16H17NO4/c18-9-2-1-8-7-11-16(20)4-3-10(19)14-15(16,5-6-17-11)12(8)13(9)21-14/h1-2,11,14,17-18,20H,3-7H2/p+1/fC16H18NO4/h17H/q+1

InChI_3D 1S/C16H17NO4/c18-9-2-1-8-7-11-16(20)4-3-10(19)14-15(16,5-6-17-11)12(8)13(9)21-14/h1-2,11,14,17-18,20H,3-7H2/p+1/t11-,14+,15+,16-/m1/s1

AuxInfo 1/1/N:1,2,9,10,11,12,8,3,6,7,14,4,5,13,15,16,17,20,18,21,19/F:m/rA:39cCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;s3;s7;s9;;s11;s7;s8;s4s11s13;s10s14s15;s12s14;d7;s5s13;s6;s16;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s20;s21;s17;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;-.9106,-4.5359,0;1.7083,-2.0368,0;-.0423,-5.0338,0;.826,-4.5359,0;-.0518,-4.0277,0;1.686,-4.0481,0;-.9106,-3.5298,0;1.6954,-3.042,0;-.0423,-3.0217,0;.8239,-3.5335,0;2.5608,-3.5551,0;-1.7759,-5.0372,0;-1.7134,-2.5237,0;-1.7409,.0255,0;.834,-2.5336,0;1.3024,-.2807,0;.0093,.4999,0;1.8845,-1.5689,0;2.1996,-2.1295,0;.2787,-5.4171,0;-.3633,-5.4171,0;1.3184,-4.4489,0;.9964,-5.006,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;-1.3825,-3.695,0;1.2653,-2.7871,0;2.8865,-3.1757,0;-2.1784,-.2165,0;.4035,-2.2792,0;2.878,-3.9416,0;

Duplicates ChEBI187724_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187724_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187724_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187724_p7.sdf

Formula	C₁₆H₁₈NO₄
MW	288.32
InChIKey	HLMSIZPQBSYUNL-VPIBRHNBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	5
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.84
logP	0.946
PSA	83.37
MR	79.0442
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.56862
PM7_Total_Energy_ev	-3568.67849
PM7_Electronic_Energy_ev	-28073.41683
PM7_Dipole_Debye	14.32142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.775
PM7_LUMO_Energy_ev	-3.62
PM7_COSMO_Area_square_ang	261.95
PM7_COSMO_Volue_cubic_ang	320.24
PM7_Electron_Affinity_ev	3.62
PM7_Ionization_Energy_ev	11.775
PM7_Energy_Gap_ev	8.155
PM7_Global_Hardness_ev	4.0775
PM7_Global_Softness_ev	0.24524831391784183
PM7_Chemical_Potential_ev	-7.6975
PM7_Electronigativity_ev	7.6975
PM7_Back_Donation_Energy_ev	-1.019375
PM7_Electrophilicity_ev	7.265666002452483
OPENEYE_Name	(4~{R},4~{a}~{S},7~{a}~{R},12~{b}~{S})-4~{a},9-dihydroxy-1,2,3,4,5,6,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
SMILES	c1cc(c2c3c1CC4C5(C3(CC[NH2+]4)C(O2)C(=O)CC5)O)O
Canonical_SMILES	O=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2[NH2+]CC3)ccc1O)O
InChI	1/C16H17NO4/c18-9-2-1-8-7-11-16(20)4-3-10(19)14-15(16,5-6-17-11)12(8)13(9)21-14/h1-2,11,14,17-18,20H,3-7H2/p+1/fC16H18NO4/h17H/q+1
InChI_3D	1S/C16H17NO4/c18-9-2-1-8-7-11-16(20)4-3-10(19)14-15(16,5-6-17-11)12(8)13(9)21-14/h1-2,11,14,17-18,20H,3-7H2/p+1/t11-,14+,15+,16-/m1/s1
AuxInfo	1/1/N:1,2,9,10,11,12,8,3,6,7,14,4,5,13,15,16,17,20,18,21,19/F:m/rA:39cCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;s3;s7;s9;;s11;s7;s8;s4s11s13;s10s14s15;s12s14;d7;s5s13;s6;s16;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s20;s21;s17;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;-.9106,-4.5359,0;1.7083,-2.0368,0;-.0423,-5.0338,0;.826,-4.5359,0;-.0518,-4.0277,0;1.686,-4.0481,0;-.9106,-3.5298,0;1.6954,-3.042,0;-.0423,-3.0217,0;.8239,-3.5335,0;2.5608,-3.5551,0;-1.7759,-5.0372,0;-1.7134,-2.5237,0;-1.7409,.0255,0;.834,-2.5336,0;1.3024,-.2807,0;.0093,.4999,0;1.8845,-1.5689,0;2.1996,-2.1295,0;.2787,-5.4171,0;-.3633,-5.4171,0;1.3184,-4.4489,0;.9964,-5.006,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;-1.3825,-3.695,0;1.2653,-2.7871,0;2.8865,-3.1757,0;-2.1784,-.2165,0;.4035,-2.2792,0;2.878,-3.9416,0;
Duplicates	ChEBI187724_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187724_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187724_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187724_p7.sdf